Inorganic Solid Phases

(Nb,Ta)9(S,Te)5 or Nb6.5Ta2.50S3.46Te1.54 (Ta2.50Nb6.5Te1.54S3.46) Crystal Structure

General Information

  • Phase Label(s): Ta2.50Nb6.5Te1.54S3.46
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: mP28
  • Space Group: 11
  • Phase Prototype: (Ta0.42Nb0.58)6Nb3(Te0.77S0.23)2S3
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Enraf-Nonius CAD4 (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): sulfide, telluride
  • Interpretation Detail(s): complete structure determined, least-squares refinement on I; 94 variables; 983 reflections; I > 3σ(I), R = 0.061; wR = 0.074
  • Sample Detail(s): sample prepared from Nb2S, Nb2Te, single crystal (determination of cell parameters), single crystal, 0.03×0.03×0.30 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ta2.50Nb6.5Te1.54S3.46
  • Alphabetic Formula: Nb6.5S3.46Ta2.50Te1.54
  • Published Formula: (Nb,Ta)9(S,Te)5 or Nb6.5Ta2.50S3.46Te1.54
  • Refined Formula: Nb6.50S3.46Ta2.50Te1.54
  • Wyckoff Sequence: 11,e14
  • Z Formula Units: 2
  • Density: ρ = 8.64 Mg·m−3

Crystallographic Data

Cell Parameters

Published Data
Standardized Data
Unit Cell
Niggli-Reduced Cell
Space Group
a
b
c
α
β
γ
a/b
b/c
c/a
V

Atom Coordinates

Standardized

Site
Element
Wyckoff Symbol
Symmetry
X
Y
Z
Occupation
Co-ord. No.
Atomic Env.

Published

Site
Element
Wyckoff Symbol
Symmetry
X
Y
Z
Occupation

Displacement Parameters

Isotropic

Site
Published
B [nm2]
Type
Computed
Beq [nm2]

Anisotropic

Site
B11 [nm2]
B22 [nm2]
B33 [nm2]
B12 [nm2]
B13 [nm2]
B23 [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1714559

  • Copyright

    ©Springer & Material Phases Data System (MPDS), Switzerland & National Institute for Materials Science (NIMS), Japan, 2016

  • Chief Editor

    Pierre Villars, Material Phases Data System (MPDS), CH-6354 Vitznau, Switzerland

    villars.mpds@bluewin.ch

  • Credits

    SpringerMaterials Release 2016.

    Data generated pre-2002: © Springer & MPDS & NIMS; post-2001: © Springer & MPDS

    All Rights Reserved. Version 2016.10.

    Project Coordinator: Shuichi Iwata

    Section-Editor: Karin Cenzual (Crystal Structures)

  • Cite this content

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